Geometry & MOs

Info

ID:

141679

PubChem CID:

52914092

Reduced:

N3O3C16H21 (1)

Stoich.:

A3B3C16D21 (1)

Weight, g/mol:

450.225368

ΔHf, kcal/mol:

-28.93

Dipole, Da:

1.72

IP(EA), eV:

 -9.11(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,1'R,3'S,5R,6S,7S,9R,11R)-3'-acetyloxy-7,11-dihydroxy-6',6'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate

Drug info:

PubChemData

Smile

CC(C)(C)O/N=C/C1=CC(=CC=C1)C2=NOC(=N2)C(C)(C)O

DOS

IR

Vibrations